(E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C30H27FN8O3 — CID 163603705

About (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 163603705) has the molecular formula C30H27FN8O3 and a molecular weight of 566.60 g/mol. Its IUPAC name is (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 163603705
• Molecular Formula: C30H27FN8O3
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.22
• IUPAC Name: (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: COc1cc2ncc(C#N)c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C30H27FN8O3/c1-18-10-24(22(31)13-26(18)42-20-7-9-39-28(11-20)34-17-35-39)37-30-19(15-32)16-33-23-14-27(41-4)25(12-21(23)30)36-29(40)6-5-8-38(2)3/h5-7,9-14,16-17H,8H2,1-4H3,(H,33,37)(H,36,40)/b6-5+
• InChIKey: GZYKECUGQWCGEA-AATRIKPKSA-N
• XLogP: 5.20
• TPSA: 129.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 163603705) is (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is COc1cc2ncc(C#N)c(Nc3cc(C)c(Oc4ccn5ncnc5c4)cc3F)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is GZYKECUGQWCGEA-AATRIKPKSA-N. The full InChI is InChI=1S/C30H27FN8O3/c1-18-10-24(22(31)13-26(18)42-20-7-9-39-28(11-20)34-17-35-39)37-30-19(15-32)16-33-23-14-27(41-4)25(12-21(23)30)36-29(40)6-5-8-38(2)3/h5-7,9-14,16-17H,8H2,1-4H3,(H,33,37)(H,36,40)/b6-5+.

What are the key properties of (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 566.60 g/mol, XLogP of 5.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[3-cyano-4-[2-fluoro-5-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]-7-methoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 163603705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).